CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110678_s0_p7 (11553)

Formula C₃₀H₃₁N₉O

MW 533.63

InChIKey ZOLLOQBSPRIPDT-DUDROFLDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.74

logP 7.1997

PSA 159.49

MR 166.042

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 427.55129

PM7_Total_Energy_ev -6059.61312

PM7_Electronic_Energy_ev -56179.93632

PM7_Dipole_Debye 18.81066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.95

PM7_LUMO_Energy_ev -6.191

PM7_COSMO_Area_square_ang 556.62

PM7_COSMO_Volue_cubic_ang 632.51

PM7_Electron_Affinity_ev 6.191

PM7_Ionization_Energy_ev 11.95

PM7_Energy_Gap_ev 5.759

PM7_Global_Hardness_ev 2.8795

PM7_Global_Softness_ev 0.3472825143254037

PM7_Chemical_Potential_ev -9.0705

PM7_Electronigativity_ev 9.0705

PM7_Back_Donation_Energy_ev -0.719875

PM7_Electrophilicity_ev 14.286155625976733

OPENEYE_Name [amino-[(2~{E})-2-[1-[4-[[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=NNC(=[NH2+])N)C

Canonical_SMILES NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C)C

InChI 1/C30H29N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17H,1-2H3,(H8,31,32,33,34,35,36,37,38,40)/p+2/fC30H31N9O/h34-36,38H,31-33H2/q+2

InChI_3D 1S/C30H30N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17,38H,32-33H2,1-2H3,(H4,31,34,35,36,37,40)/p+1

AuxInfo 1/6/N:29,30,1,2,3,7,5,6,8,9,10,11,12,13,14,4,15,26,18,24,21,22,23,16,17,19,20,25,27,28,34,31,35,36,37,38,32,39,33,40/E:(7,8)(10,11)(12,13)(14,15)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d11;s12;;d3;s4;s5d6;d7s16;s15s17;s11d12;s9d10;s13d14;s8d15;s16d17;s18;;;s26;;d27;w26;s19d20s30;s24;s27;s21s25;s22s28;s23s28;s27s32;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s30;s30;s31;s34;s34;s35;s35;s36;s37;s38;s39;s31;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;-3.2767,8.6341,0;-1.5417,8.6388,0;.8679,-1.5033,0;5.2154,.0028,0;-3.274,7.6289,0;-1.539,7.6336,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;-2.4105,9.1339,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-2.4052,7.1235,0;-.6651,4.1282,0;5.2158,-1.0053,0;2.6012,.5067,0;-2.4132,10.1339,0;-4.1506,12.1293,0;-1.5351,5.6259,0;-1.5485,10.6362,0;2.6029,-2.5046,0;-5.0153,11.627,0;-3.2806,10.6316,0;2.6038,-1.5046,0;6.0813,-1.5062,0;-4.1533,13.1293,0;2.5965,2.2567,0;-2.4025,6.1236,0;-1.5324,4.6259,0;-3.2832,11.6316,0;-.6704,6.1282,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;-3.71,8.8836,0;-1.1097,8.8905,0;.8677,-2.0033,0;5.6486,.2525,0;-3.7071,7.379,0;-1.1046,7.386,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;4.3417,-2.0068,0;-1.2974,10.2039,0;-1.7997,11.0686,0;-1.1162,10.8874,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-5.0139,11.127,0;6.0808,-2.0062,0;6.5146,-1.2566,0;-4.5869,13.3781,0;-3.7209,13.3805,0;3.0289,2.5078,0;-2.8348,5.8724,0;-1.9648,4.3747,0;-2.8509,11.8828,0;-5.4489,11.8758,0;

Duplicates CHEMBL110678_s0_p7;CHEMBL3230826_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p7.sdf

Formula	C₃₀H₃₁N₉O
MW	533.63
InChIKey	ZOLLOQBSPRIPDT-DUDROFLDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.74
logP	7.1997
PSA	159.49
MR	166.042
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	427.55129
PM7_Total_Energy_ev	-6059.61312
PM7_Electronic_Energy_ev	-56179.93632
PM7_Dipole_Debye	18.81066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.95
PM7_LUMO_Energy_ev	-6.191
PM7_COSMO_Area_square_ang	556.62
PM7_COSMO_Volue_cubic_ang	632.51
PM7_Electron_Affinity_ev	6.191
PM7_Ionization_Energy_ev	11.95
PM7_Energy_Gap_ev	5.759
PM7_Global_Hardness_ev	2.8795
PM7_Global_Softness_ev	0.3472825143254037
PM7_Chemical_Potential_ev	-9.0705
PM7_Electronigativity_ev	9.0705
PM7_Back_Donation_Energy_ev	-0.719875
PM7_Electrophilicity_ev	14.286155625976733
OPENEYE_Name	[amino-[(2~{E})-2-[1-[4-[[4-[(3-amino-10-methyl-acridin-10-ium-9-yl)amino]phenyl]carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)N)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=NNC(=[NH2+])N)C
Canonical_SMILES	NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1ccc(c2)N)C)C
InChI	1/C30H29N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17H,1-2H3,(H8,31,32,33,34,35,36,37,38,40)/p+2/fC30H31N9O/h34-36,38H,31-33H2/q+2
InChI_3D	1S/C30H30N9O/c1-18(37-38-29(32)33)19-7-10-22(11-8-19)35-30(40)36-23-14-12-21(13-15-23)34-28-24-5-3-4-6-26(24)39(2)27-17-20(31)9-16-25(27)28/h3-17,38H,32-33H2,1-2H3,(H4,31,34,35,36,37,40)/p+1
AuxInfo	1/6/N:29,30,1,2,3,7,5,6,8,9,10,11,12,13,14,4,15,26,18,24,21,22,23,16,17,19,20,25,27,28,34,31,35,36,37,38,32,39,33,40/E:(7,8)(10,11)(12,13)(14,15)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;d11;s12;;d3;s4;s5d6;d7s16;s15s17;s11d12;s9d10;s13d14;s8d15;s16d17;s18;;;s26;;d27;w26;s19d20s30;s24;s27;s21s25;s22s28;s23s28;s27s32;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s29;s30;s30;s30;s31;s34;s34;s35;s35;s36;s37;s38;s39;s31;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;-3.2767,8.6341,0;-1.5417,8.6388,0;.8679,-1.5033,0;5.2154,.0028,0;-3.274,7.6289,0;-1.539,7.6336,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;-2.4105,9.1339,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-2.4052,7.1235,0;-.6651,4.1282,0;5.2158,-1.0053,0;2.6012,.5067,0;-2.4132,10.1339,0;-4.1506,12.1293,0;-1.5351,5.6259,0;-1.5485,10.6362,0;2.6029,-2.5046,0;-5.0153,11.627,0;-3.2806,10.6316,0;2.6038,-1.5046,0;6.0813,-1.5062,0;-4.1533,13.1293,0;2.5965,2.2567,0;-2.4025,6.1236,0;-1.5324,4.6259,0;-3.2832,11.6316,0;-.6704,6.1282,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;-3.71,8.8836,0;-1.1097,8.8905,0;.8677,-2.0033,0;5.6486,.2525,0;-3.7071,7.379,0;-1.1046,7.386,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;4.3417,-2.0068,0;-1.2974,10.2039,0;-1.7997,11.0686,0;-1.1162,10.8874,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-5.0139,11.127,0;6.0808,-2.0062,0;6.5146,-1.2566,0;-4.5869,13.3781,0;-3.7209,13.3805,0;3.0289,2.5078,0;-2.8348,5.8724,0;-1.9648,4.3747,0;-2.8509,11.8828,0;-5.4489,11.8758,0;
Duplicates	CHEMBL110678_s0_p7;CHEMBL3230826_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110678_s0_p7.sdf